N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide

C32H30F4N8O3 — CID 118620702

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118620702) has the molecular formula C32H30F4N8O3 and a molecular weight of 650.64 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118620702
• Molecular Formula: C32H30F4N8O3
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)Cc5ccccc5)C4)[nH]c3nn2)nn1
• InChI: InChI=1S/C32H30F4N8O3/c33-26-10-9-25(47-32(34,35)36)14-22(26)16-37-31(46)28-19-44(42-40-28)11-5-4-8-24-13-21-15-27(38-30(21)41-39-24)23-17-43(18-23)29(45)12-20-6-2-1-3-7-20/h1-3,6-7,9-10,13-15,19,23H,4-5,8,11-12,16-18H2,(H,37,46)(H,38,41)
• InChIKey: CMSYKBVHTTVYLL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118620702) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)Cc5ccccc5)C4)[nH]c3nn2)nn1.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is CMSYKBVHTTVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N8O3/c33-26-10-9-25(47-32(34,35)36)14-22(26)16-37-31(46)28-19-44(42-40-28)11-5-4-8-24-13-21-15-27(38-30(21)41-39-24)23-17-43(18-23)29(45)12-20-6-2-1-3-7-20/h1-3,6-7,9-10,13-15,19,23H,4-5,8,11-12,16-18H2,(H,37,46)(H,38,41).

What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 650.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(2-phenylacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).